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ENAMINE-ZINC02732585

 MMsINC code: MMs01287034
Type: Neutral
Formula: C11H13Cl2NO4S
SMILES:   ClCCN(S(=O)(=O)c1ccc(cc1)C(O)=O)CCCl
InChI:   InChI=1/C11H13Cl2NO4S/c12-5-7-14(8-6-13)19(17,18)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=35.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.2 g/mol  logS: -2.7984  SlogP: 1.8531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117913  Sterimol/B1: 3.69551  Sterimol/B2: 4.02696  Sterimol/B3: 4.81411
  Sterimol/B4: 5.8051  Sterimol/L: 13.983 
 
 Surface and Volume Properties
  Accessible surface: 498.51  Positive charged surface: 209.429  Negative charged surface: 289.081  Volume: 261.625
  Hydrophobic surface: 208.688  Hydrophilic surface: 289.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01287035
ENAMINE-ZINC02732585